1-[3-(4-azanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(4-fluoranyl-3-methyl-phenyl)urea

Systemtic Name: 1-[3-(4-azanyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(4-fluoranyl-3-methyl-phenyl)urea Openeye Name: 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(4-fluoro-3-methyl-phenyl)urea CAS Name: 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(4-fluoro-3-methylphenyl)urea IUPAC Name: 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(4-fluoro-3-methylphenyl)urea Traditional Name: 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(4-fluoro-3-methyl-phenyl)urea Formula: C21H20FN7O MolecularWeight: 405.428203

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)C3=NC4=C(NCC3)N=CN=C4N)F

Isomeric SMILES

CC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)C3=NC4=C(NCC3)N=CN=C4N)F

InChI

InChI=1S/C21H20FN7O/c1-12-9-15(5-6-16(12)22)28-21(30)27-14-4-2-3-13(10-14)17-7-8-24-20-18(29-17)19(23)25-11-26-20/h2-6,9-11H,7-8H2,1H3,(H2,27,28,30)(H3,23,24,25,26)